Home > Compound List > Compound details
1256482-82-2 molecular structure
click picture or here to close

2-(2-bromo-3,6-difluorophenyl)acetonitrile

ChemBase ID: 298122
Molecular Formular: C8H4BrF2N
Molecular Mass: 232.0248664
Monoisotopic Mass: 230.94951757
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)CC#N)Br)F
Canonical SMILES:
N#CCc1c(F)ccc(c1Br)F
InChI:
InChI=1S/C8H4BrF2N/c9-8-5(3-4-12)6(10)1-2-7(8)11/h1-2H,3H2
InChIKey:
VMVUSXZOFRZMBU-UHFFFAOYSA-N

Cite this record

CBID:298122 http://www.chembase.cn/molecule-298122.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromo-3,6-difluorophenyl)acetonitrile
IUPAC Traditional name
2-(2-bromo-3,6-difluorophenyl)acetonitrile
Synonyms
2-Bromo-3,6-difluorophenylacetonitrile
2-溴-3,6-二氟苯乙腈
CAS Number
1256482-82-2
MDL Number
MFCD17015039
PubChem SID
180683653
PubChem CID
73995350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52346 external link Add to cart Please log in.
Data Source Data ID
PubChem 73995350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.732681  H Acceptors
H Donor LogD (pH = 5.5) 2.7230968 
LogD (pH = 7.4) 2.7228978  Log P 2.7230995 
Molar Refractivity 44.4005 cm3 Polarizability 16.381895 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60°C expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle